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dc.contributor.authorPimentel, Carlos
dc.contributor.authorPérez de la Luz, Alexander
dc.contributor.authorHernández Laguna, Alfonso
dc.contributor.authorSainz Díaz, Claro Ignacio
dc.date.accessioned2022-06-10T08:47:17Z
dc.date.available2022-06-10T08:47:17Z
dc.date.issued2022-04-11
dc.identifier.citationCarlos Pimentel... [et al.]. Effects of the cation ordering in Mg:Al and Zn:Al layered double hydroxides on crystallographic and spectroscopical properties by means of first principles calculations, Applied Clay Science, Volume 223, 2022, 106496, ISSN 0169-1317, [https://doi.org/10.1016/j.clay.2022.106496]es_ES
dc.identifier.urihttp://hdl.handle.net/10481/75416
dc.descriptionThe authors would like to acknowledge the contribution of the European COST Action CA17120 supported by the EU Framework Programme Horizon 2020, and thank the Computational Center of CSIC and Supercomputing Center Alhambra of UGR for the high-performance computing services, and Spanish funding projects FIS2016-77692-C22-P and PCIN-2017-098, and the Andalusian funding project P18-RT3786 for financial support. C.P. acknowledges a Juan de la Cierva-Formacion postdoctoral contract (ref. FJC2018-035820-I) from the Spanish Ministry of Science. A.P.L. thanks to Secretaria de Educacion, Ciencia, Tecnologia e Innovacion (SECTEI) of the Mexico City for the scholarship for the postdoctoral stay.es_ES
dc.description.abstractLayered double hydroxides (LDH) are interesting materials due to their high absorption and catalytic properties. Their applications in environment, agriculture and pharmaceutical fields are becoming widely important. The interlayer and intralayer cation ordering on layered double hydroxides of Mg:Al 2:1 and Zn:Al 2:1 are studied by means of different ordering models at Density Functional Theory level. The cation ordering in LDH is interesting for monitoring the synthesis of these solids and for the applications of LDH, however it is difficult to determine experimentally. We have explored several ordering arrangements of the cation distribution in Mg:Al 2:1 and Zn: Al 2:1 LDH and the effect of these cation arrangements on some crystallographic and spectroscopic properties.es_ES
dc.description.sponsorshipEU Framework Programme Horizon 2020 CA17120es_ES
dc.description.sponsorshipSpanish funding projects FIS2016-77692-C22-P PCIN-2017-098es_ES
dc.description.sponsorshipAndalusian funding project P18-RT3786es_ES
dc.description.sponsorshipJuan de la Cierva-Formacion postdoctoral contract from the Spanish Ministry of Science FJC2018-035820-Ies_ES
dc.description.sponsorshipSecretaria de Educacion, Ciencia, Tecnologia e Innovacion (SECTEI) of the Mexico Cityes_ES
dc.language.isoenges_ES
dc.publisherElsevieres_ES
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/*
dc.subjectDFTes_ES
dc.subjectQuantum Espressoes_ES
dc.subjectCASTEPes_ES
dc.subjectCation orderinges_ES
dc.subjectLDHes_ES
dc.subjectVibrational propertieses_ES
dc.titleEffects of the cation ordering in Mg:Al and Zn:Al layered double hydroxides on crystallographic and spectroscopical properties by means of first principles calculationses_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/CA17120es_ES
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses_ES
dc.identifier.doi10.1016/j.clay.2022.106496
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones_ES


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